24965990 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 17 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 18 18 19 20 20 21 21 22 23 23 24 24 25 26 26 27 27 28 28 28 29 30 31 31 32 29 17 22 16 10 13 16 12 14 17 17 21 8 9 19 31 32 11 15 33 12 34 35 36 37 14 38 39 40 41 42 43 44 18 19 20 24 23 45 22 26 27 25 28 25 46 47 29 48 30 49 50 51 52 30 53 32 54 55 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 10 4 11 15 33 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 2 5.5443 11.0458 9.3186 7.1279 5.5443 12.0215 12.9628 12.0514 9.3186 8.5367 7.5618 8.5367 7.5618 10.2195 10.2195 6.1279 10.2942 11.1952 9.468 4.5981 4.5981 9.5427 11.2699 10.4437 3.732 3.732 8.7165 2.866 2.866 13.5746 13.0112 9.8435 9.0214 8.2677 7.5618 6.9573 8.2677 9.0214 6.9573 7.5618 10.4885 10.7781 9.9505 8.9094 11.8285 10.49 3.732 3.732 8.3672 8.2042 9.0658 2.3291 14.1943 13.2204 2.4657 0.661 1.0952 0.9657 1.4657 2.2704 -0.3359 -0.6733 0.6636 1.9657 2.5892 2.3667 0.3422 0.5648 2.3996 0.5318 1.4657 -0.4654 -0.8992 -1.0287 1.9657 0.9657 -2.0259 -1.8964 -2.4598 2.4657 0.4657 -2.5892 1.9657 0.9657 0.1178 0.944 1.6359 2.9758 3.1478 2.9867 2.5046 -0.2164 -0.0443 0.4268 -0.0552 1.841 2.6686 2.9582 -0.7597 -2.1655 -3.078 3.0857 -0.1543 -2.0769 -2.9385 -3.1015 0.6557 0.0993 1.5277 8 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 7 7 8 9 10 18 18 19 20 21 21 22 23 24 26 27 29 31 17 22 17 21 8 9 31 32 15 19 20 24 23 22 26 27 25 25 29 30 30 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 664 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB000040000000000000000000000000162C0000030600000058000005801FC00001E02080000000C2EC19E243FD6B3081440AA03B5777404928C2D2FF720199821BF7ED88E66BAC5FFBB9D31A86CCE13D8E9E798C8408E08200200020210001040040004042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(2-triazolyl)phenyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(7<I>R</I>)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(7R)-4-(5-chloranyl-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(1,2,3-triazol-2-yl)phenyl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JYTNQNCOQXFQPK-MRXNPFEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.1571017 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H23ClN6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCN(CCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C4=NC5=C(O4)C=CC(=C5)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1CCN(CCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C4=NC5=C(O4)C=CC(=C5)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.1571017 32 1 1 0 0 0 0 0 1 -1